5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C27H25F3N2O2 — CID 91582594

IUPAC5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCN(C)c1ccc(C(=CC=CC(=O)Nc2ccccc2CO)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N2O2/c1-32(2)23-16-12-20(13-17-23)24(19-10-14-22(15-11-19)27(28,29)30)7-5-9-26(34)31-25-8-4-3-6-21(25)18-33/h3-17,33H,18H2,1-2H3,(H,31,34)
InChIKeyGUUAHWZVKVRPBU-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.89
Rot. Bonds7

About 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 91582594) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID91582594
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCN(C)c1ccc(C(=CC=CC(=O)Nc2ccccc2CO)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N2O2/c1-32(2)23-16-12-20(13-17-23)24(19-10-14-22(15-11-19)27(28,29)30)7-5-9-26(34)31-25-8-4-3-6-21(25)18-33/h3-17,33H,18H2,1-2H3,(H,31,34)
InChIKeyGUUAHWZVKVRPBU-UHFFFAOYSA-N
XLogP5.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 23434918
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CID 51089441
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CID 177693214
CID 177693214
CID 11002112
CID 11002112
CID 90801358
CID 90801358
CID 349119
CID 349119
CID 54679574
CID 54679574
CID 54706965
CID 54706965
CID 54736642
CID 54736642
CID 10693107
CID 10693107

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 91582594) is 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CN(C)c1ccc(C(=CC=CC(=O)Nc2ccccc2CO)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is GUUAHWZVKVRPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-32(2)23-16-12-20(13-17-23)24(19-10-14-22(15-11-19)27(28,29)30)7-5-9-26(34)31-25-8-4-3-6-21(25)18-33/h3-17,33H,18H2,1-2H3,(H,31,34).
What are the key properties of 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 466.50 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 91582594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).